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ACROSORGANICS-ZINC01757024

 MMsINC code: MMs00011851
Type: Tautomer
Formula: C5H14N+
SMILES:   [NH2+](C(C)(C)C)C
InChI:   InChI=1/C5H13N/c1-5(2,3)6-4/h6H,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.31472  SlogP: -0.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.528515  Sterimol/B1: 2.26615  Sterimol/B2: 2.38381  Sterimol/B3: 3.98084
  Sterimol/B4: 4.92296  Sterimol/L: 8.45783 
 
 Surface and Volume Properties
  Accessible surface: 281.505  Positive charged surface: 234.777  Negative charged surface: 46.7276  Volume: 117.375
  Hydrophobic surface: 184.074  Hydrophilic surface: 97.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00011850
ACROSORGANICS-ZINC01757024